CID 26743

14585-66-1

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

C1=CC=C2C(=C1)C(=CS2)CCN

InChI

InChI=1S/C10H11NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5-6,11H2

InChIKey

YWXDBWNXMZHMFX-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 182
Patents: 177.06122 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.068496	134.0
[M+Na]+	200.050438	144.3
[M-H]-	176.053944	139.1
[M+NH4]+	195.095043	157.7
[M+K]+	216.024378	140.1
[M+H-H2O]+	160.058480	129.0
[M+HCOO]-	222.059421	155.7
[M+CH3COO]-	236.075071	148.7
[M+Na-2H]-	198.035886	139.1
[M]+	177.06067142	136.6
[M]-	177.06176858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe